1.0 2010-04-08 22:08:15 UTC 2019-11-26 03:03:15 UTC FDB008804 Jimenezin Constituent of the seeds of Rollinia mucosa (biriba). Jimenezin is found in alcoholic beverages and fruits. C37H66O7 622.9157 622.480854466 3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-2,5-dihydrofuran-2-one 3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-5H-furan-2-one 204185-17-1 CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 MAHVNJPZHYFHHE-UHFFFAOYSA-N belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Annonaceous acetogenins Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic heteromonocyclic compounds Butenolides C-glycosyl compounds Carbonyl compounds Dialkyl ethers Enoate esters Hydrocarbon derivatives Lactones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Tetrahydrofurans 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Annonaceae acetogenin skeleton C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dihydrofuran Enoate ester Ether Glycosyl compound Hydrocarbon derivative Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Tetrahydrofuran logp 7.06 ALOGPS logs -6.07 ALOGPS solubility 5.29e-04 g/l ALOGPS logp 8.68 ChemAxon pka_strongest_acidic 13.85 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 622.9157 ChemAxon mono_mass 622.480854466 ChemAxon smiles CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O ChemAxon formula C37H66O7 ChemAxon inchi InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 ChemAxon inchikey MAHVNJPZHYFHHE-UHFFFAOYSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 176.4 ChemAxon polarizability 78.31 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53211 Specdb::MsMs 53212 Specdb::MsMs 53213 Specdb::MsMs 154980 Specdb::MsMs 154981 Specdb::MsMs 154982 Specdb::MsMs 2765066 Specdb::MsMs 2765067 Specdb::MsMs 2765068 Specdb::MsMs 2944213 Specdb::MsMs 2944214 Specdb::MsMs 2944215 Specdb::CMs 23820 Specdb::CMs 42735 Specdb::CMs 547384 Specdb::CMs 547385 Specdb::CMs 547386 Specdb::CMs 547387 Specdb::CMs 547388 Specdb::CMs 547389 Specdb::CMs 547390 Specdb::CMs 547391 Specdb::CMs 547392 Specdb::CMs 547393 Specdb::CMs 547394 Specdb::CMs 547395 Specdb::CMs 792855 HMDB32088 #<Reference:0x000055ce330e38a8> Alcoholic beverages Unknown generic Fruits Unknown generic